BioLiP

PDB

BioLiP

PDB CCD ID:

FVY

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl F N3

InChI:

InChI=1S/C16H15ClFN3/c1-9-5-14-15(6-10(9)2)21(16(19)20-14)8-11-3-4-13(18)12(17)7-11/h3-7H,8H2,1-2H3,(H2,19,20)

InChIKey:

XXDDSHXUGVBBOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c(cc1C)n(c(n2)N)Cc3ccc(c(c3)Cl)F
CACTVS 3.385	Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C
ACDLabs 12.01	c1c(c(cc2nc(n(c12)Cc3ccc(c(c3)Cl)F)N)C)C

Name:

1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-2-amine

ChEMBL:

CHEMBL4203733

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).